[3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite

C16H19NO5 — CID 154946427

IUPAC[3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite
SMILESCC(CCON=O)CCC1Oc2cc3c(cc2O1)C(=O)CC3
InChIInChI=1S/C16H19NO5/c1-10(6-7-20-17-19)2-5-16-21-14-8-11-3-4-13(18)12(11)9-15(14)22-16/h8-10,16H,2-7H2,1H3
InChIKeyCEVIXXSEQFEKMZ-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.42
Rot. Bonds7

About [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite

[3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite (PubChem CID 154946427) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite.

Molecular Properties

Compound Name[3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite
PubChem CID154946427
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite
SMILESCC(CCON=O)CCC1Oc2cc3c(cc2O1)C(=O)CC3
InChIInChI=1S/C16H19NO5/c1-10(6-7-20-17-19)2-5-16-21-14-8-11-3-4-13(18)12(11)9-15(14)22-16/h8-10,16H,2-7H2,1H3
InChIKeyCEVIXXSEQFEKMZ-UHFFFAOYSA-N
XLogP3.42
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite?
The IUPAC name of [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite (CID 154946427) is [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite.
What is the SMILES notation for [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite?
The canonical SMILES for [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite is CC(CCON=O)CCC1Oc2cc3c(cc2O1)C(=O)CC3.
What is the InChIKey of [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite?
The InChIKey is CEVIXXSEQFEKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(6-7-20-17-19)2-5-16-21-14-8-11-3-4-13(18)12(11)9-15(14)22-16/h8-10,16H,2-7H2,1H3.
What are the key properties of [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite?
[3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite has a molecular weight of 305.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-2-yl)pentyl] nitrite is sourced from PubChem (CID 154946427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).